3-[4-[4-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid

C29H24N4O4S — CID 71498475

IUPAC3-[4-[4-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid
SMILESCOc1ccc(NC(=O)Nc2ccc(-c3ncnc4c(-c5ccc(CCC(=O)O)cc5)csc34)cc2)cc1
InChIInChI=1S/C29H24N4O4S/c1-37-23-13-11-22(12-14-23)33-29(36)32-21-9-7-20(8-10-21)26-28-27(31-17-30-26)24(16-38-28)19-5-2-18(3-6-19)4-15-25(34)35/h2-3,5-14,16-17H,4,15H2,1H3,(H,34,35)(H2,32,33,36)
InChIKeyYBOSHMOHIGROHR-UHFFFAOYSA-N
MW524.60 g/mol
LogP6.70
Rot. Bonds8

About 3-[4-[4-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid

3-[4-[4-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid (PubChem CID 71498475) has the molecular formula C29H24N4O4S and a molecular weight of 524.60 g/mol. Its IUPAC name is 3-[4-[4-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid
PubChem CID71498475
Molecular FormulaC29H24N4O4S
Molecular Weight524.60 g/mol
Exact Mass524.15
IUPAC Name3-[4-[4-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid
SMILESCOc1ccc(NC(=O)Nc2ccc(-c3ncnc4c(-c5ccc(CCC(=O)O)cc5)csc34)cc2)cc1
InChIInChI=1S/C29H24N4O4S/c1-37-23-13-11-22(12-14-23)33-29(36)32-21-9-7-20(8-10-21)26-28-27(31-17-30-26)24(16-38-28)19-5-2-18(3-6-19)4-15-25(34)35/h2-3,5-14,16-17H,4,15H2,1H3,(H,34,35)(H2,32,33,36)
InChIKeyYBOSHMOHIGROHR-UHFFFAOYSA-N
XLogP6.70
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.60
LogP ≤ 56.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[4-[4-[(3-chlorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropanoic acid
CID 90199267
2-[4-[4-[4-(pyrimidin-2-ylamino)phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetic acid
CID 71498723
3-[4-[5-(2-ethoxyethyl)-2-(4-methoxyphenyl)-3-pyridinyl]phenyl]propanoic acid
CID 138532242
1,3-bis(4-methoxyphenyl)urea
CID 139045428
3-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid
CID 28841900
1-[2-(4-methoxyphenyl)ethyl]-3-(4-phenylphenyl)urea
CID 108867012
N-[(4-methoxyphenyl)methyl]-2-[7-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetamide
CID 45498403
1-(4-methoxyphenyl)-3-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]urea
CID 71691444
ethyl 2-[7-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate
CID 30849928
3-[4-(1,2,4-triazin-3-ylcarbamoylamino)phenyl]propanoic acid
CID 114388822
3-[4-(thiatriazol-5-ylcarbamoylamino)phenyl]propanoic acid
CID 114913565
3-[4-(2-carboxyethyl)phenyl]-2-[[2-[[2-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 70124721

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[4-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid (CID 71498475) is 3-[4-[4-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[4-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[4-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid is COc1ccc(NC(=O)Nc2ccc(-c3ncnc4c(-c5ccc(CCC(=O)O)cc5)csc34)cc2)cc1.
What is the InChIKey of 3-[4-[4-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid?
The InChIKey is YBOSHMOHIGROHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O4S/c1-37-23-13-11-22(12-14-23)33-29(36)32-21-9-7-20(8-10-21)26-28-27(31-17-30-26)24(16-38-28)19-5-2-18(3-6-19)4-15-25(34)35/h2-3,5-14,16-17H,4,15H2,1H3,(H,34,35)(H2,32,33,36).
What are the key properties of 3-[4-[4-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid?
3-[4-[4-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid has a molecular weight of 524.60 g/mol, XLogP of 6.70, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid is sourced from PubChem (CID 71498475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).